[gmx-developers] From: Graduate Student protein active site inquiry

[Felix Y Yang]

Good afternoon,

I am a graduate student working at UCSD, and currently working on a few
simple proteins like beta-amylase, insulin, and triosephosphate isomerase
in gromacs. I'm fairly new to protein simulations in general, and I would
like to know if there is a way to identify and isolate the active sites on
these proteins in an index file to heat individually from the rest of the
protein as part of a simulation I plan to do. Any feedback would be
greatly appreciated, thank you.

Felix Yang
Graduate Master's Student
Department of Chemistry & Biochemistry
University of California, San Diego